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Cs(Tl2Hg)2

Alexandria ALEX

Alex-ID: agm096323697 · Space group: P1 (#1)

Basic Information

Formula
Cs(Tl2Hg)2
Alex-ID
agm096323697
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.01
ų
Cell a
3.8660
Å
Cell b
7.1475
Å
Cell c
9.5354
Å
α angle
79.66
°
β angle
110.44
°
γ angle
87.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Tl2Hg)2
Cs
1.00 · 14.3%
Tl
4.00 · 57.1%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-11.3517
eV
Raw total energy
-11.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6196_spg8

Decomposition

Cs(Tl2Hg)2

Computed at

2025-04-10 17:29:59

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096323697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm096323697
data_agm096323697
_cell_length_a     3.86600
_cell_length_b     7.14749
_cell_length_c     9.53539
_cell_angle_alpha  79.65553
_cell_angle_beta   110.44264
_cell_angle_gamma  87.05436
_cell_volume       241.00934
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.09738 0.63710 0.93358 1.00000
  Tl1 Tl 0.43021 0.50479 0.55614 1.00000
  Tl2 Tl 0.69511 0.81055 0.29895 1.00000
  Tl3 Tl 0.16085 0.16528 0.76287 1.00000
  Tl4 Tl 0.73617 0.29523 0.33199 1.00000
  Hg1 Hg 0.93758 0.12442 0.06799 1.00000
  Hg2 Hg 0.44269 0.96262 0.54849 1.00000
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